6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine

C18H16F2N4O2S — CID 123684441

IUPAC6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)=O)cc(F)n2)ncn1
InChIInChI=1S/C18H16F2N4O2S/c1-26-15-7-12(19)3-4-13(15)14-8-17(22-10-21-14)24-18-6-11(9-27(2)25)5-16(20)23-18/h3-8,10H,9H2,1-2H3,(H,21,22,23,24)
InChIKeyUGJDOGOCRQYRBW-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.45
Rot. Bonds6

About 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine

6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123684441) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123684441
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCOc1cc(F)ccc1-c1cc(Nc2cc(CS(C)=O)cc(F)n2)ncn1
InChIInChI=1S/C18H16F2N4O2S/c1-26-15-7-12(19)3-4-13(15)14-8-17(22-10-21-14)24-18-6-11(9-27(2)25)5-16(20)23-18/h3-8,10H,9H2,1-2H3,(H,21,22,23,24)
InChIKeyUGJDOGOCRQYRBW-UHFFFAOYSA-N
XLogP3.45
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine (CID 123684441) is 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine is COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)=O)cc(F)n2)ncn1.
What is the InChIKey of 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is UGJDOGOCRQYRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c1-26-15-7-12(19)3-4-13(15)14-8-17(22-10-21-14)24-18-6-11(9-27(2)25)5-16(20)23-18/h3-8,10H,9H2,1-2H3,(H,21,22,23,24).
What are the key properties of 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine?
6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 390.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123684441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).